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Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

Journal of physics. Condensed matter, 2018-01, Vol.30 (4), p.044003-044003

2018

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The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (1), p.136-143

2011

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EPR g -tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

Physical review. B, Condensed matter and materials physics, 2006-04, Vol.73 (13), Article 134112

2006

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Nucleation of Pd dimers at defect sites of the MgO(100) surface

Physical review letters, 2004-03, Vol.92 (9), p.096105-096105, Article 096105

2004

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The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy level of the species

Chemical physics letters, 2009-07, Vol.477 (1), p.135-138

2009

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The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface

Molecular physics, 2003-01, Vol.101 (1-2), p.241-247

2003

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Adsorption of Water on Reconstructed Rutile TiO2(011)-(2×1): TiO Double Bonds and Surface Reactivity

Journal of the American Chemical Society, 2005-07, Vol.127 (27), p.9895-9903

2005

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Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

Journal of the American Chemical Society, 2005-12, Vol.127 (48), p.16935-16944

2005

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Origin of the different photoactivity of N-doped anatase and rutile TiO2

Physical review. B, Condensed matter and materials physics, 2004-08, Vol.70 (8), p.085116.1-085116.4

2004

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Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies

Journal of the American Chemical Society, 2003-01, Vol.125 (3), p.738-747

2003

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Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

Surface science, 2006-03, Vol.600 (5), p.1147-1154

2006

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Surface structure of TiO2(011)-(2 × 1)

Physical review letters, 2004-07, Vol.93 (3), p.036104.1-036104.4, Article 036104

2004

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Nano-assembled Pd catalysts on MgO thin films

Thin solid films, 2001-12, Vol.400 (1), p.37-42

2001

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Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

Journal of physics. Condensed matter, 2004-07, Vol.16 (26), p.S2497-S2507

2004

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Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes

The Journal of chemical physics, 2006-05, Vol.124 (17), p.174709-174709-8

2006

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The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO

Chemical physics letters, 2005-02, Vol.403 (1), p.124-128

2005

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Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces

Surface science, 2006-01, Vol.600 (2), p.386-394

2006

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Mixed dissociated/molecular monolayer of water on the TiO2(011)-(2×1) surface

Surface science, 2005-10, Vol.591 (1-3), p.L267-L272

2005

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Li atoms deposited on single crystalline MgO(0 0 1) surface. A combined experimental and theoretical study

Chemical physics letters, 2008-01, Vol.450 (4), p.308-311

2008

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Adsorption of NO and NO2 on terrace and step sites and on oxygen vacancies of the CaO(100) surface

Surface science, 2004-05, Vol.556 (2-3), p.145-158

2004

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Formation of Pd dimers at regular and defect sites of the MgO(1 0 0) surface: cluster model calculations

Chemical physics, 2005-02, Vol.309 (1), p.41-47

2005

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Nucleation and growth of Ni clusters on regular sites and F centers on the MgO( [formula omitted]) surface

Surface science, 2003, Vol.522 (1), p.175-184

2003

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Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory

The Journal of chemical physics, 2002-08, Vol.117 (5), p.2299-2306

2002

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Reactivity of low-coordinated MgO anions towards CO: A DFT study of (C n O n+1 ) 2− polymeric species

Surface science, 2005-10, Vol.591 (1), p.70-89

2005

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Probing the Basicity of Regular and Defect Sites of Alkaline Earth Metal Oxide Surfaces by BF3 Adsorption: A Theoretical Analysis

Chemphyschem, 2004-05, Vol.5 (5), p.642-651

2004

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Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization

EPR g -tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations

Nucleation of Pd dimers at defect sites of the MgO(100) surface

The nitrogen photoactive centre in N-doped titanium dioxide formed via interaction of N atoms with the solid. Nature and energy level of the species

The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface

Adsorption of Water on Reconstructed Rutile TiO2(011)-(2×1): TiO Double Bonds and Surface Reactivity

Nature of the Chemical Bond between Metal Atoms and Oxide Surfaces: New Evidences from Spin Density Studies of K Atoms on Alkaline Earth Oxides

Origin of the different photoactivity of N-doped anatase and rutile TiO2

Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies

Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

Surface structure of TiO2(011)-(2 × 1)

Nano-assembled Pd catalysts on MgO thin films

Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes

The 17O hyperfine structure of trapped holes photo generated at the surface of polycrystalline MgO

Catalytic dissociation of N2O on pure and Ni-doped MgO surfaces

Mixed dissociated/molecular monolayer of water on the TiO2(011)-(2×1) surface

Li atoms deposited on single crystalline MgO(0 0 1) surface. A combined experimental and theoretical study

Adsorption of NO and NO2 on terrace and step sites and on oxygen vacancies of the CaO(100) surface

Formation of Pd dimers at regular and defect sites of the MgO(1 0 0) surface: cluster model calculations

Nucleation and growth of Ni clusters on regular sites and F centers on the MgO( [formula omitted]) surface

Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory

Reactivity of low-coordinated MgO anions towards CO: A DFT study of (C n O n+1 ) 2− polymeric species

Probing the Basicity of Regular and Defect Sites of Alkaline Earth Metal Oxide Surfaces by BF3 Adsorption: A Theoretical Analysis

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